AB INITIO SCF MO STUDIES ON THE COMPLEXES BETWEEN CH_3OH AND H_2CO

• 出 处: 结构化学
• 发表日期: 1991年02期
• 关键词: stabilization donor complexes acceptor bonded monomer distinguish bonding slight

The interaction between CH3OH and H2CO has been studied by ab ini-tio method at the level of STO-3G and 6-311G basis sets. It has been found that there are two possible complexes; a hydrogen bonded complex CH3OH...CH2O(Ⅰ) and an electron donor-acceptor complex CH3OH.....OCH2(Ⅱ).The stabilization energies of (Ⅰ) and (Ⅱ) are 14. 6 and 3. 6kJ/mol (STO-3G results) or 25. 1 and 17. 1kJ/mol (6-311G results) respectively. The nature of these complexes has been discussed by using the energy decomposition scheme.

The interaction between CH3OH and H2CO has been studied by ab ini-tio method at the level of STO-3G and 6-311G basis sets. It has been found that there are two possible complexes; a hydrogen bonded complex CH3OH ... CH2O ( Ⅰ) and an electron donor-acceptor complex CH3OH ..... OCH2 (Ⅱ). Stabilizing energies of (Ⅰ) and (Ⅱ) are 14. 6 and 3.6 kJ / mol (STO-3G results) or 25. 1 and 17. 1kJ / mol (6-311G results) respectively. The nature of these complexes has been discussed by using the energy decomposition scheme.